相关论文: Theory of Local Dynamical Magnetic Susceptibilitie…
Within time-dependent density functional theory, combined with the Korringa-Kohn-Rostoker Green functions, we devise a real space method to investigate spin dynamics. Our scheme enables one to deduce the Coulomb potential which assures a…
A novel implementation of the linear response time-dependent density functional theory addressing spin excitations in non-collinear magnets based on the Korringa-Kohn-Rostoker Green's function method is presented. Following the exposition…
We review our recent work on the simulation, description and prediction of spin-excitations in adatoms and dimers deposited on metallic surfaces. This work done together with Douglas L. Mills, is an extension of his seminal contribution…
We investigate the spin dynamics of the non-collinear kagome triangular anti-ferromagnet Mn$_3$Rh using linear response time-dependent density functional theory. To this end, we present a novel first principles computational scheme for the…
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin density functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry…
The dynamical transverse magnetic Kohn-Sham susceptibility calculated within time-dependent density functional theory shows a fairly linear behavior for a finite energy window. This observation is used to propose a scheme where the…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
We represent an approach to calculate micromagnetic model parameters such as the tensor of exchange stiffness, Dzyaloshinskii-Moriya interaction (DMI) as well as spin-wave stiffness. The scheme is based on the fully relativistic…
We study the Landau damping of ferromagnetic magnons in Fe, Co, and Ni as the dimensionality of the system is reduced from three to two. We resort to the \textit{ab initio} linear response time dependent density functional theory in the…
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of…
We present a first-principles theory of dynamical spin excitations in the presence of spin-orbit coupling. The broken global spin rotational invariance leads to a new sum rule. We explore the competition between the magnetic anisotropy…
We investigate the magnetic properties of a range of low-dimensional ferromagnets using a combination of first-principles calculations and atomistic spin dynamics simulations. This approach allows us to evaluate the ground state and finite…
We theoretically study the magnetic properties of iron germanium, known as one of canonical helimagnets. For this purpose we use the real-space spin Hamiltonian and micromagnetic model, derived in terms of Andersen's "local force theorem",…
We present a spin-rotation-invariant Green-function theory for the dynamic spin susceptibility in the spin-1/2 antiferromagnetic Heisenberg model on a stacked honeycomb lattice. Employing a generalized mean-field approximation for arbitrary…
Dynamical screening of the Coulomb interactions in correlated electron systems results in a low-energy effective problem with a dynamical Hubbard interaction U(omega). We propose a Green's function ansatz for the Anderson impurity problem…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids…
We investigate magnetic properties induced by a spinless impurity in strongly correlated electron systems, i.e. the Hubbard model in the spatial dimension $D=1,2,$ and 3. For the 1D system exploiting the Bethe ansatz exact solution we find…